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CHEMSTAR-ZINC04555603

 MMsINC code: MMs01119172
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(O)cc1)CCN(C2)CC
InChI:   InChI=1/C17H19N3O2S/c1-2-20-8-7-12-13(9-20)23-17-14(12)16(22)18-15(19-17)10-3-5-11(21)6-4-10/h3-6,15,19,21H,2,7-9H2,1H3,(H,18,22)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=44.3052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.18149  SlogP: 3.62247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130613  Sterimol/B1: 3.57182  Sterimol/B2: 4.08609  Sterimol/B3: 4.34359
  Sterimol/B4: 6.20858  Sterimol/L: 15.9775 
 
 Surface and Volume Properties
  Accessible surface: 558.219  Positive charged surface: 381.39  Negative charged surface: 176.828  Volume: 303.375
  Hydrophobic surface: 396.745  Hydrophilic surface: 161.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01119173
CHEMSTAR-ZINC04555603