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PUBCHEM-ZINC05759529

 MMsINC code: MMs03373377
Type: Neutral
Formula: C15H26N4O3S
SMILES:   S1CCN(C(=O)C(NC(=O)C2NCCC2)CC(C)C)C1C(=O)N
InChI:   InChI=1/C15H26N4O3S/c1-9(2)8-11(18-13(21)10-4-3-5-17-10)14(22)19-6-7-23-15(19)12(16)20/h9-11,15,17H,3-8H2,1-2H3,(H2,16,20)(H,18,21)/t10-,11-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=120.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.464 g/mol  logS: -3.00844  SlogP: -0.3439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171671  Sterimol/B1: 2.55987  Sterimol/B2: 3.97153  Sterimol/B3: 6.23394
  Sterimol/B4: 7.39214  Sterimol/L: 14.8252 
 
 Surface and Volume Properties
  Accessible surface: 578.577  Positive charged surface: 410.58  Negative charged surface: 167.998  Volume: 321.125
  Hydrophobic surface: 348.975  Hydrophilic surface: 229.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03373378
PUBCHEM-ZINC05759529