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PUBCHEM-ZINC06636611

 MMsINC code: MMs03832787
Type: Neutral
Formula: C18H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C12CC3CC(C1)CC(C2)C3)CC
InChI:   InChI=1/C18H25N3O2S/c1-2-21(11-15(22)20-17-19-3-4-24-17)16(23)18-8-12-5-13(9-18)7-14(6-12)10-18/h3-4,12-14H,2,5-11H2,1H3,(H,19,20,22)/t12-,13+,14-,18-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.483 g/mol  logS: -4.85  SlogP: 3.1465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176569  Sterimol/B1: 2.49435  Sterimol/B2: 3.59971  Sterimol/B3: 4.1977
  Sterimol/B4: 9.4692  Sterimol/L: 14.015 
 
 Surface and Volume Properties
  Accessible surface: 555.403  Positive charged surface: 396.764  Negative charged surface: 158.64  Volume: 325.75
  Hydrophobic surface: 456.954  Hydrophilic surface: 98.449
 
 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.