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IFLAB-ZINC00958835

 MMsINC code: MMs01982628
Type: Neutral
Formula: C19H20N4O3S
SMILES:   s1c2CC(CCc2c2c1N=NN(CC(=O)Nc1ccc(OC)cc1)C2=O)C
InChI:   InChI=1/C19H20N4O3S/c1-11-3-8-14-15(9-11)27-18-17(14)19(25)23(22-21-18)10-16(24)20-12-4-6-13(26-2)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,20,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=95.7454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.46 g/mol  logS: -5.37057  SlogP: 3.97464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544992  Sterimol/B1: 2.48081  Sterimol/B2: 3.57568  Sterimol/B3: 4.34824
  Sterimol/B4: 7.15682  Sterimol/L: 19.5985 
 
 Surface and Volume Properties
  Accessible surface: 638.038  Positive charged surface: 408.195  Negative charged surface: 229.844  Volume: 347
  Hydrophobic surface: 535.215  Hydrophilic surface: 102.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.