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ASINEX-ZINC04848362

 MMsINC code: MMs00378746
Type: Neutral
Formula: C16H26N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)CCOC
InChI:   InChI=1/C16H26N4O4S/c1-16(2,3)19-13(22)11-20(8-9-24-4)14(23)6-5-12(21)18-15-17-7-10-25-15/h7,10H,5-6,8-9,11H2,1-4H3,(H,19,22)(H,17,18,21)

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Potential Energy
Epot(MMFF94)=73.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.474 g/mol  logS: -2.1856  SlogP: 1.2515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553965  Sterimol/B1: 2.2381  Sterimol/B2: 3.27915  Sterimol/B3: 3.67862
  Sterimol/B4: 8.92574  Sterimol/L: 19.1343 
 
 Surface and Volume Properties
  Accessible surface: 659.89  Positive charged surface: 483.243  Negative charged surface: 176.647  Volume: 349.875
  Hydrophobic surface: 479.636  Hydrophilic surface: 180.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.