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PUBCHEM-ZINC03650526

 MMsINC code: MMs03033884
Type: Neutral
Formula: C13H21N3OS
SMILES:   S(CCCN(C)C)c1ccccc1NC(=O)NC
InChI:   InChI=1/C13H21N3OS/c1-14-13(17)15-11-7-4-5-8-12(11)18-10-6-9-16(2)3/h4-5,7-8H,6,9-10H2,1-3H3,(H2,14,15,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.397 g/mol  logS: -2.54925  SlogP: 2.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252293  Sterimol/B1: 2.52314  Sterimol/B2: 2.92211  Sterimol/B3: 3.11914
  Sterimol/B4: 8.45673  Sterimol/L: 16.8577 
 
 Surface and Volume Properties
  Accessible surface: 541.36  Positive charged surface: 426.933  Negative charged surface: 114.428  Volume: 272.75
  Hydrophobic surface: 444.157  Hydrophilic surface: 97.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03033885
PUBCHEM-ZINC03650526