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IFLAB-ZINC04064067

 MMsINC code: MMs02011755
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)c1ccc(N(CC)CC)cc1
InChI:   InChI=1/C20H23N3O2S/c1-4-23(5-2)15-9-7-14(8-10-15)19(24)22-20-21-17-12-11-16(25-6-3)13-18(17)26-20/h7-13H,4-6H2,1-3H3,(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.60114  SlogP: 4.7935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123737  Sterimol/B1: 2.16325  Sterimol/B2: 2.42239  Sterimol/B3: 4.13138
  Sterimol/B4: 6.39821  Sterimol/L: 21.5649 
 
 Surface and Volume Properties
  Accessible surface: 658.57  Positive charged surface: 412.439  Negative charged surface: 246.132  Volume: 358.625
  Hydrophobic surface: 501.46  Hydrophilic surface: 157.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.