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CHEMSTAR-ZINC04553986

 MMsINC code: MMs01117663
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1c2c(c3c1NC(N=C3O)c1ccc(O)cc1)CCN(C2)C(C)C
InChI:   InChI=1/C18H21N3O2S/c1-10(2)21-8-7-13-14(9-21)24-18-15(13)17(23)19-16(20-18)11-3-5-12(22)6-4-11/h3-6,10,16,20,22H,7-9H2,1-2H3,(H,19,23)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=54.6835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -3.5087  SlogP: 4.01097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128553  Sterimol/B1: 3.53927  Sterimol/B2: 4.53569  Sterimol/B3: 4.87061
  Sterimol/B4: 5.26141  Sterimol/L: 15.7965 
 
 Surface and Volume Properties
  Accessible surface: 575.412  Positive charged surface: 381.196  Negative charged surface: 194.216  Volume: 322.625
  Hydrophobic surface: 397.12  Hydrophilic surface: 178.292
 
 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


MMs01117664
CHEMSTAR-ZINC04553986