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PUBCHEM-ZINC00326757

 MMsINC code: MMs02655231
Type: Neutral
Formula: C15H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCCC1)CC1CC1
InChI:   InChI=1/C15H21N3O2S/c19-13(17-15-16-7-8-21-15)10-18(9-11-5-6-11)14(20)12-3-1-2-4-12/h7-8,11-12H,1-6,9-10H2,(H,16,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.418 g/mol  logS: -3.09293  SlogP: 2.5104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116326  Sterimol/B1: 2.52601  Sterimol/B2: 3.23061  Sterimol/B3: 4.69193
  Sterimol/B4: 8.26608  Sterimol/L: 15.1692 
 
 Surface and Volume Properties
  Accessible surface: 560.567  Positive charged surface: 380.33  Negative charged surface: 180.237  Volume: 297
  Hydrophobic surface: 450.166  Hydrophilic surface: 110.401
 
 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.