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ENAMINE-ZINC02636731

 MMsINC code: MMs01266138
Type: Neutral
Formula: C17H21ClN6OS2
SMILES:   Clc1nc(sc1\C=N/NC(=S)NCCN1CCOCC1)Nc1ccccc1
InChI:   InChI=1/C17H21ClN6OS2/c18-15-14(27-17(22-15)21-13-4-2-1-3-5-13)12-20-23-16(26)19-6-7-24-8-10-25-11-9-24/h1-5,12H,6-11H2,(H,21,22)(H2,19,23,26)/b20-12-

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Potential Energy
Epot(MMFF94)=100.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.981 g/mol  logS: -5.12607  SlogP: 2.6703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022587  Sterimol/B1: 3.0825  Sterimol/B2: 3.72034  Sterimol/B3: 3.77764
  Sterimol/B4: 6.47138  Sterimol/L: 22.3685 
 
 Surface and Volume Properties
  Accessible surface: 702.492  Positive charged surface: 425.542  Negative charged surface: 276.95  Volume: 375.125
  Hydrophobic surface: 523.976  Hydrophilic surface: 178.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01266139
ENAMINE-ZINC02636731