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PUBCHEM-ZINC03874284

 MMsINC code: MMs03082231
Type: Neutral
Formula: C19H25N5O2S2
SMILES:   s1c(nnc1S)NC(=O)NC(Cc1ccccc1)C(=O)NCC1CCCCC1
InChI:   InChI=1/C19H25N5O2S2/c25-16(20-12-14-9-5-2-6-10-14)15(11-13-7-3-1-4-8-13)21-17(26)22-18-23-24-19(27)28-18/h1,3-4,7-8,14-15H,2,5-6,9-12H2,(H,20,25)(H,24,27)(H2,21,22,23,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.574 g/mol  logS: -7.16243  SlogP: 3.25607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378482  Sterimol/B1: 2.3653  Sterimol/B2: 3.31673  Sterimol/B3: 3.59673
  Sterimol/B4: 7.84128  Sterimol/L: 20.7878 
 
 Surface and Volume Properties
  Accessible surface: 689.439  Positive charged surface: 414.84  Negative charged surface: 274.599  Volume: 384.25
  Hydrophobic surface: 496.306  Hydrophilic surface: 193.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.