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CHEMDIV-ZINC04194140

 MMsINC code: MMs00932277
Type: Neutral
Formula: C17H17N3O2S2
SMILES:   s1cccc1C1C2=C(NC=3N=C(SCC)NC(=O)C1=3)CCCC2=O
InChI:   InChI=1/C17H17N3O2S2/c1-2-23-17-19-15-14(16(22)20-17)13(11-7-4-8-24-11)12-9(18-15)5-3-6-10(12)21/h4,7-8,13H,2-3,5-6H2,1H3,(H2,18,19,20,22)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -4.85914  SlogP: 2.8925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113723  Sterimol/B1: 4.15619  Sterimol/B2: 4.16248  Sterimol/B3: 4.80786
  Sterimol/B4: 6.39934  Sterimol/L: 14.7135 
 
 Surface and Volume Properties
  Accessible surface: 572.663  Positive charged surface: 346.828  Negative charged surface: 225.835  Volume: 317.5
  Hydrophobic surface: 383.057  Hydrophilic surface: 189.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.