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IFLAB-ZINC00958497

 MMsINC code: MMs01982553
Type: Neutral
Formula: C19H19ClN4O2S
SMILES:   Clc1cc(NC(=O)CN2N=Nc3sc4CC(CCc4c3C2=O)C)c(cc1)C
InChI:   InChI=1/C19H19ClN4O2S/c1-10-3-6-13-15(7-10)27-18-17(13)19(26)24(23-22-18)9-16(25)21-14-8-12(20)5-4-11(14)2/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,21,25)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=88.6551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.906 g/mol  logS: -6.21495  SlogP: 4.92786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866418  Sterimol/B1: 2.10495  Sterimol/B2: 2.83182  Sterimol/B3: 6.49311
  Sterimol/B4: 7.81386  Sterimol/L: 18.1413 
 
 Surface and Volume Properties
  Accessible surface: 642.393  Positive charged surface: 345.27  Negative charged surface: 297.123  Volume: 354.25
  Hydrophobic surface: 561.435  Hydrophilic surface: 80.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.