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PUBCHEM-ZINC02024933

 MMsINC code: MMs02857652
Type: Neutral
Formula: C10H14Cl2N5PS
SMILES:   ClCCN(P(=S)(n1ccnc1)n1ccnc1)CCCl
InChI:   InChI=1/C10H14Cl2N5PS/c11-1-5-15(6-2-12)18(19,16-7-3-13-9-16)17-8-4-14-10-17/h3-4,7-10H,1-2,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.203 g/mol  logS: -2.46795  SlogP: 2.4801  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199278  Sterimol/B1: 2.15346  Sterimol/B2: 3.14132  Sterimol/B3: 5.21887
  Sterimol/B4: 9.1408  Sterimol/L: 11.1598 
 
 Surface and Volume Properties
  Accessible surface: 504.138  Positive charged surface: 253.734  Negative charged surface: 250.404  Volume: 279.375
  Hydrophobic surface: 253.734  Hydrophilic surface: 250.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.