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NANOSIN-ZINC01882431

 MMsINC code: MMs02199668
Type: Neutral
Formula: C9H10ClN3OS
SMILES:   Clc1cc(O)c(cc1)C(NNC(=S)N)=C
InChI:   InChI=1/C9H10ClN3OS/c1-5(12-13-9(11)15)7-3-2-6(10)4-8(7)14/h2-4,12,14H,1H2,(H3,11,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.718 g/mol  logS: -2.96313  SlogP: 1.3541  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0986162  Sterimol/B1: 2.13614  Sterimol/B2: 2.83356  Sterimol/B3: 3.75433
  Sterimol/B4: 5.79905  Sterimol/L: 15.0011 
 
 Surface and Volume Properties
  Accessible surface: 445.047  Positive charged surface: 192.416  Negative charged surface: 252.631  Volume: 210
  Hydrophobic surface: 209.357  Hydrophilic surface: 235.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.