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ENAMINE-ZINC04948228

MMsINC code: MMs01568847

Type: Neutral
Formula: C18H18N4O3S2
SMILES:   s1cccc1C(=O)NNC(=O)CSC1=Nc2c(cccc2)C(=O)N1C(C)C
InChI:   InChI=1/C18H18N4O3S2/c1-11(2)22-17(25)12-6-3-4-7-13(12)19-18(22)27-10-15(23)20-21-16(24)14-8-5-9-26-14/h3-9,11H,10H2,1-2H3,(H,20,23)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.499 g/mol  logS: -5.81935  SlogP: 2.7942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175036  Sterimol/B1: 2.3724  Sterimol/B2: 2.57662  Sterimol/B3: 4.87679
  Sterimol/B4: 9.43232  Sterimol/L: 19.574 
 
 Surface and Volume Properties
  Accessible surface: 656.206  Positive charged surface: 345.011  Negative charged surface: 311.196  Volume: 354.625
  Hydrophobic surface: 463.732  Hydrophilic surface: 192.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.