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OTAVA-ZINC05556898

 MMsINC code: MMs02602987
Type: Neutral
Formula: C14H17Cl2N5OS
SMILES:   Clc1cc(Cl)ccc1NC(=O)CSc1nnc(n1N)CCCC
InChI:   InChI=1/C14H17Cl2N5OS/c1-2-3-4-12-19-20-14(21(12)17)23-8-13(22)18-11-6-5-9(15)7-10(11)16/h5-7H,2-4,8,17H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.296 g/mol  logS: -6.27596  SlogP: 3.37207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026373  Sterimol/B1: 2.31102  Sterimol/B2: 3.63641  Sterimol/B3: 4.80832
  Sterimol/B4: 5.31339  Sterimol/L: 21.7586 
 
 Surface and Volume Properties
  Accessible surface: 628.744  Positive charged surface: 328.916  Negative charged surface: 299.828  Volume: 321
  Hydrophobic surface: 439.143  Hydrophilic surface: 189.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.