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COMGENEX-ZINC04929989

 MMsINC code: MMs01170921
Type: Neutral
Formula: C19H27N5O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)NCCCC)C(C)C)-c1cc(ccc1)C
InChI:   InChI=1/C19H27N5O2S/c1-5-6-10-20-18(26)21-15(12(2)3)16(25)22-19-24-23-17(27-19)14-9-7-8-13(4)11-14/h7-9,11-12,15H,5-6,10H2,1-4H3,(H2,20,21,26)(H,22,24,25)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=43.4777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.524 g/mol  logS: -6.4735  SlogP: 3.57592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0324104  Sterimol/B1: 2.44209  Sterimol/B2: 3.34929  Sterimol/B3: 4.31989
  Sterimol/B4: 8.13496  Sterimol/L: 23.0247 
 
 Surface and Volume Properties
  Accessible surface: 714.925  Positive charged surface: 454.712  Negative charged surface: 260.213  Volume: 375.25
  Hydrophobic surface: 520.587  Hydrophilic surface: 194.338
 
 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.