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ENAMINE-ZINC03533623

 MMsINC code: MMs01495069
Type: Neutral
Formula: C16H12Cl2N6OS
SMILES:   Clc1cc(Cl)cnc1NC(=O)C(Sc1n2-c3c(Nc2nn1)cccc3)C
InChI:   InChI=1/C16H12Cl2N6OS/c1-8(14(25)21-13-10(18)6-9(17)7-19-13)26-16-23-22-15-20-11-4-2-3-5-12(11)24(15)16/h2-8H,1H3,(H,20,22)(H,19,21,25)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=109.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.285 g/mol  logS: -6.74629  SlogP: 4.1454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191349  Sterimol/B1: 2.39385  Sterimol/B2: 2.74911  Sterimol/B3: 4.55725
  Sterimol/B4: 7.0443  Sterimol/L: 19.1641 
 
 Surface and Volume Properties
  Accessible surface: 622.753  Positive charged surface: 288.735  Negative charged surface: 334.017  Volume: 332.5
  Hydrophobic surface: 439.85  Hydrophilic surface: 182.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.