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COMGENEX-ZINC06833353

 MMsINC code: MMs01212657
Type: Tautomer
Formula: C20H31N3O3S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCCN(C)C)C1c1ccc(OC)cc1
InChI:   InChI=1/C20H31N3O3S/c1-14(2)12-17(19(25)21-10-11-22(3)4)23-18(24)13-27-20(23)15-6-8-16(26-5)9-7-15/h6-9,14,17,20H,10-13H2,1-5H3,(H,21,25)/t17-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.552 g/mol  logS: -4.12673  SlogP: 2.4572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167137  Sterimol/B1: 1.969  Sterimol/B2: 3.88735  Sterimol/B3: 5.02289
  Sterimol/B4: 13.2971  Sterimol/L: 15.4947 
 
 Surface and Volume Properties
  Accessible surface: 687.542  Positive charged surface: 519.184  Negative charged surface: 168.358  Volume: 391.25
  Hydrophobic surface: 553.93  Hydrophilic surface: 133.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01212656
COMGENEX-ZINC06833353