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NCID-ZINC01631383

 MMsINC code: MMs02276358
Type: Neutral
Formula: C9H16N3O2S+
SMILES:   S=C1NC(=CN1)CC([N+](C)(C)C)C(O)=O
InChI:   InChI=1/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.312 g/mol  logS: -0.9532  SlogP: -0.145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238098  Sterimol/B1: 2.19303  Sterimol/B2: 2.56539  Sterimol/B3: 4.52554
  Sterimol/B4: 5.42023  Sterimol/L: 12.067 
 
 Surface and Volume Properties
  Accessible surface: 410.071  Positive charged surface: 263.914  Negative charged surface: 146.157  Volume: 209.5
  Hydrophobic surface: 163.311  Hydrophilic surface: 246.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.