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CHEMDIV-ZINC04959897

 MMsINC code: MMs00973814
Type: Neutral
Formula: C18H30N4O2S
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)C(=O)N(CC)CC)C
InChI:   InChI=1/C18H30N4O2S/c1-5-21(6-2)18(24)17(23)19-14(3)16(15-8-7-13-25-15)22-11-9-20(4)10-12-22/h7-8,13-14,16H,5-6,9-12H2,1-4H3,(H,19,23)/t14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.53 g/mol  logS: -2.33051  SlogP: 1.5052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929482  Sterimol/B1: 3.4416  Sterimol/B2: 4.15624  Sterimol/B3: 5.80381
  Sterimol/B4: 5.9011  Sterimol/L: 17.1525 
 
 Surface and Volume Properties
  Accessible surface: 635.522  Positive charged surface: 460.226  Negative charged surface: 175.297  Volume: 364.5
  Hydrophobic surface: 526.644  Hydrophilic surface: 108.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00973815
CHEMDIV-ZINC04959897