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PUBCHEM-ZINC00083314

 MMsINC code: MMs02632045
Type: Neutral
Formula: C11H13N3OS2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(=O)NC
InChI:   InChI=1/C11H13N3OS2/c1-6-8(10(15)12-2)9(14-11(16)13-6)7-4-3-5-17-7/h3-5,9H,1-2H3,(H,12,15)(H2,13,14,16)/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.91519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.377 g/mol  logS: -3.30527  SlogP: 1.3824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188253  Sterimol/B1: 3.17993  Sterimol/B2: 3.96184  Sterimol/B3: 4.07722
  Sterimol/B4: 7.39788  Sterimol/L: 11.3964 
 
 Surface and Volume Properties
  Accessible surface: 456.734  Positive charged surface: 245.193  Negative charged surface: 211.542  Volume: 237
  Hydrophobic surface: 304.851  Hydrophilic surface: 151.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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.