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ANALYTICONDISCOVERY-ZINC04222236

 MMsINC code: MMs00030666
Type: Neutral
Formula: C20H22N4O3S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)CNC)C3)C2=O)cc1
InChI:   InChI=1/C20H22N4O3S/c1-21-11-18(25)22-13-6-7-24-16(10-13)19(26)23-15-5-4-12(9-14(15)20(24)27)17-3-2-8-28-17/h2-5,8-9,13,16,21H,6-7,10-11H2,1H3,(H,22,25)(H,23,26)/t13-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.31677  SlogP: 1.676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365291  Sterimol/B1: 2.64208  Sterimol/B2: 4.15431  Sterimol/B3: 4.44031
  Sterimol/B4: 5.1407  Sterimol/L: 21.7536 
 
 Surface and Volume Properties
  Accessible surface: 652.143  Positive charged surface: 412.782  Negative charged surface: 239.361  Volume: 362.875
  Hydrophobic surface: 495.125  Hydrophilic surface: 157.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.