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ASINEX-ZINC04476214

 MMsINC code: MMs00339853
Type: Neutral
Formula: C17H23N3O2S
SMILES:   s1c2CCCCc2c2c1nc(nc2NCCCCCC(O)=O)C
InChI:   InChI=1/C17H23N3O2S/c1-11-19-16(18-10-6-2-3-9-14(21)22)15-12-7-4-5-8-13(12)23-17(15)20-11/h2-10H2,1H3,(H,21,22)(H,18,19,20)

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Potential Energy
Epot(MMFF94)=30.4123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.456 g/mol  logS: -4.22456  SlogP: 3.93536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228019  Sterimol/B1: 1.98795  Sterimol/B2: 2.92539  Sterimol/B3: 2.97049
  Sterimol/B4: 10.56  Sterimol/L: 17.6967 
 
 Surface and Volume Properties
  Accessible surface: 609.957  Positive charged surface: 427.939  Negative charged surface: 177.08  Volume: 321.75
  Hydrophobic surface: 462.295  Hydrophilic surface: 147.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00339854
ASINEX-ZINC04476214