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ENAMINE-ZINC03374240

 MMsINC code: MMs01403418
Type: Neutral
Formula: C18H21N5O2S
SMILES:   S(CC(=O)NC)c1nnc(n1CC1OCCC1)-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H21N5O2S/c1-19-16(24)11-26-18-22-21-17(23(18)10-12-5-4-8-25-12)14-9-20-15-7-3-2-6-13(14)15/h2-3,6-7,9,12,20H,4-5,8,10-11H2,1H3,(H,19,24)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=57.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.465 g/mol  logS: -5.34368  SlogP: 2.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924533  Sterimol/B1: 3.68404  Sterimol/B2: 4.08898  Sterimol/B3: 4.68151
  Sterimol/B4: 7.14958  Sterimol/L: 18.0681 
 
 Surface and Volume Properties
  Accessible surface: 637.836  Positive charged surface: 444.326  Negative charged surface: 191.174  Volume: 346.25
  Hydrophobic surface: 473.691  Hydrophilic surface: 164.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.