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MDPI-ZINC00349091

 MMsINC code: MMs02175626
Type: Neutral
Formula: C10H11N3O2S
SMILES:   S(=O)(=O)(n1nncc1C)c1ccc(cc1)C
InChI:   InChI=1/C10H11N3O2S/c1-8-3-5-10(6-4-8)16(14,15)13-9(2)7-11-12-13/h3-7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.283 g/mol  logS: -2.06945  SlogP: 1.13194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124273  Sterimol/B1: 2.93161  Sterimol/B2: 3.19802  Sterimol/B3: 4.55683
  Sterimol/B4: 4.6587  Sterimol/L: 12.2534 
 
 Surface and Volume Properties
  Accessible surface: 420.754  Positive charged surface: 208.477  Negative charged surface: 212.277  Volume: 207.625
  Hydrophobic surface: 312.632  Hydrophilic surface: 108.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.