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COMGENEX-ZINC06832469

MMsINC code: MMs01211783

Type: Neutral
Formula: C14H21N3O2S2
SMILES:   S1CC(=O)N(C(C(=O)NCCN(C)C)C)C1c1sccc1
InChI:   InChI=1/C14H21N3O2S2/c1-10(13(19)15-6-7-16(2)3)17-12(18)9-21-14(17)11-5-4-8-20-11/h4-5,8,10,14H,6-7,9H2,1-3H3,(H,15,19)/t10-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.5278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.473 g/mol  logS: -2.65081  SlogP: 1.4839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100896  Sterimol/B1: 2.14169  Sterimol/B2: 3.06664  Sterimol/B3: 5.78623
  Sterimol/B4: 7.6091  Sterimol/L: 14.8676 
 
 Surface and Volume Properties
  Accessible surface: 559.109  Positive charged surface: 386.979  Negative charged surface: 172.13  Volume: 306
  Hydrophobic surface: 449.349  Hydrophilic surface: 109.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01211784
COMGENEX-ZINC06832469