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CHEMSTAR-ZINC04556439

 MMsINC code: MMs01119609
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1cc(ccc1O)C)CCN(C2)CC
InChI:   InChI=1/C18H21N3O2S/c1-3-21-7-6-11-14(9-21)24-18-15(11)17(23)19-16(20-18)12-8-10(2)4-5-13(12)22/h4-5,8,16,20,22H,3,6-7,9H2,1-2H3,(H,19,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=51.0036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.65541  SlogP: 3.93089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142681  Sterimol/B1: 3.78299  Sterimol/B2: 4.10608  Sterimol/B3: 4.7271
  Sterimol/B4: 4.98905  Sterimol/L: 16.0846 
 
 Surface and Volume Properties
  Accessible surface: 576.033  Positive charged surface: 394.41  Negative charged surface: 181.623  Volume: 322.625
  Hydrophobic surface: 443.271  Hydrophilic surface: 132.762
 
 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


MMs01119610
CHEMSTAR-ZINC04556439