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PUBCHEM-ZINC00326630

 MMsINC code: MMs02655170
Type: Neutral
Formula: C12H18ClN3O2S
SMILES:   ClC(C(=O)N(C(CC)C)CC(=O)Nc1sccn1)C
InChI:   InChI=1/C12H18ClN3O2S/c1-4-8(2)16(11(18)9(3)13)7-10(17)15-12-14-5-6-19-12/h5-6,8-9H,4,7H2,1-3H3,(H,14,15,17)/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.814 g/mol  logS: -3.0736  SlogP: 2.7559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160035  Sterimol/B1: 2.06851  Sterimol/B2: 3.20896  Sterimol/B3: 5.33358
  Sterimol/B4: 6.88427  Sterimol/L: 14.4133 
 
 Surface and Volume Properties
  Accessible surface: 509.415  Positive charged surface: 306.005  Negative charged surface: 203.41  Volume: 275.125
  Hydrophobic surface: 329.743  Hydrophilic surface: 179.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.