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ASINEX-ZINC00810034

 MMsINC code: MMs00174830
Type: Neutral
Formula: C18H29N3O4S
SMILES:   S(=O)(=O)(NC(CC)C)c1ccc(OCC(=O)N2CCN(CC2)CC)cc1
InChI:   InChI=1/C18H29N3O4S/c1-4-15(3)19-26(23,24)17-8-6-16(7-9-17)25-14-18(22)21-12-10-20(5-2)11-13-21/h6-9,15,19H,4-5,10-14H2,1-3H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.513 g/mol  logS: -2.56995  SlogP: 1.3063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603994  Sterimol/B1: 2.50619  Sterimol/B2: 4.60605  Sterimol/B3: 5.19643
  Sterimol/B4: 6.57136  Sterimol/L: 18.5134 
 
 Surface and Volume Properties
  Accessible surface: 662.143  Positive charged surface: 463.329  Negative charged surface: 198.814  Volume: 365.875
  Hydrophobic surface: 480.407  Hydrophilic surface: 181.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs00174831
ASINEX-ZINC00810034