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NIH-ZINC04103590

 MMsINC code: MMs02532064
Type: Neutral
Formula: C21H24N6O4S2
SMILES:   s1c2cc(OCC)ccc2nc1NC(=O)CSc1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C
InChI:   InChI=1/C21H24N6O4S2/c1-6-31-12-7-8-13-14(9-12)33-19(22-13)23-15(28)10-32-20-24-17-16(27(20)11(2)3)18(29)26(5)21(30)25(17)4/h7-9,11H,6,10H2,1-5H3,(H,22,23,28)

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Potential Energy
Epot(MMFF94)=35.9647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.593 g/mol  logS: -6.62676  SlogP: 3.9405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0112434  Sterimol/B1: 3.62006  Sterimol/B2: 3.62922  Sterimol/B3: 5.5462
  Sterimol/B4: 5.67711  Sterimol/L: 24.4922 
 
 Surface and Volume Properties
  Accessible surface: 780.907  Positive charged surface: 533.773  Negative charged surface: 247.134  Volume: 433.5
  Hydrophobic surface: 532.292  Hydrophilic surface: 248.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.