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COMGENEX-ZINC04919643

 MMsINC code: MMs01168797
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(CCCC)CC)C)-c1cc(ccc1)C
InChI:   InChI=1/C20H28N4O2S/c1-5-7-10-15(6-2)18(26)21-14(4)17(25)22-20-24-23-19(27-20)16-11-8-9-13(3)12-16/h8-9,11-12,14-15H,5-7,10H2,1-4H3,(H,21,26)(H,22,24,25)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=69.8478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -7.65632  SlogP: 4.17312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214566  Sterimol/B1: 3.0198  Sterimol/B2: 3.64765  Sterimol/B3: 4.18868
  Sterimol/B4: 6.35912  Sterimol/L: 23.459 
 
 Surface and Volume Properties
  Accessible surface: 717.411  Positive charged surface: 439.673  Negative charged surface: 277.738  Volume: 382.75
  Hydrophobic surface: 533.56  Hydrophilic surface: 183.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.