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ENAMINE-ZINC03374237

 MMsINC code: MMs01403417
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-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5918 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: 0.0916962  Sterimol/B1: 3.29863  Sterimol/B2: 3.97265  Sterimol/B3: 4.39884
  Sterimol/B4: 8.07974  Sterimol/L: 18.0586 
 
 Surface and Volume Properties
  Accessible surface: 638.239  Positive charged surface: 441.32  Negative charged surface: 193.577  Volume: 347.375
  Hydrophobic surface: 475.408  Hydrophilic surface: 162.831
 
 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.