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ENAMINE-ZINC03308704

 MMsINC code: MMs01362634
Type: Neutral
Formula: C17H22N6O3S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)NNc2nc(cc(n2)C)C)cc1
InChI:   InChI=1/C17H22N6O3S2/c1-12-11-13(2)19-16(18-12)21-22-17(27)20-14-3-5-15(6-4-14)28(24,25)23-7-9-26-10-8-23/h3-6,11H,7-10H2,1-2H3,(H,18,19,21)(H2,20,22,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.534 g/mol  logS: -4.32083  SlogP: 1.42784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0300056  Sterimol/B1: 3.25475  Sterimol/B2: 3.96096  Sterimol/B3: 4.32182
  Sterimol/B4: 7.08629  Sterimol/L: 20.0258 
 
 Surface and Volume Properties
  Accessible surface: 689.753  Positive charged surface: 435.747  Negative charged surface: 254.006  Volume: 368
  Hydrophobic surface: 483.027  Hydrophilic surface: 206.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.