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ENAMINE-ZINC02641057

 MMsINC code: MMs01269067
Type: Tautomer
Formula: C19H20N4O3S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CSc1[nH]c2cc(OC)ccc2n1
InChI:   InChI=1/C19H20N4O3S2/c1-26-10-6-7-12-13(8-10)22-19(21-12)27-9-15(24)23-18-16(17(20)25)11-4-2-3-5-14(11)28-18/h6-8H,2-5,9H2,1H3,(H2,20,25)(H,21,22)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -6.78047  SlogP: 3.34144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101816  Sterimol/B1: 3.04264  Sterimol/B2: 3.09234  Sterimol/B3: 4.55232
  Sterimol/B4: 5.12687  Sterimol/L: 22.6148 
 
 Surface and Volume Properties
  Accessible surface: 689.615  Positive charged surface: 458.731  Negative charged surface: 230.884  Volume: 364
  Hydrophobic surface: 458.44  Hydrophilic surface: 231.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs01269066
ENAMINE-ZINC02641057