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CHEMDIV-ZINC00426910

 MMsINC code: MMs00851935
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCC1OCCC1
InChI:   InChI=1/C17H17N3O3S/c1-10-4-2-6-20-14(10)19-16-12(17(20)22)8-13(24-16)15(21)18-9-11-5-3-7-23-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,18,21)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=55.8605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -3.98872  SlogP: 2.6163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161771  Sterimol/B1: 1.969  Sterimol/B2: 2.73903  Sterimol/B3: 3.54355
  Sterimol/B4: 7.42123  Sterimol/L: 18.7923 
 
 Surface and Volume Properties
  Accessible surface: 589.697  Positive charged surface: 353.875  Negative charged surface: 235.822  Volume: 307.875
  Hydrophobic surface: 483.734  Hydrophilic surface: 105.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.