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CHEMDIV-ZINC02940776

 MMsINC code: MMs00895369
Type: Neutral
Formula: C17H23N5O4S
SMILES:   s1c2N=CN(CC(=O)NCC(=O)NCCN3CCOCC3)C(=O)c2cc1C
InChI:   InChI=1/C17H23N5O4S/c1-12-8-13-16(27-12)20-11-22(17(13)25)10-15(24)19-9-14(23)18-2-3-21-4-6-26-7-5-21/h8,11H,2-7,9-10H2,1H3,(H,18,23)(H,19,24)

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Potential Energy
Epot(MMFF94)=74.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.468 g/mol  logS: -2.79465  SlogP: -0.26328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195657  Sterimol/B1: 2.39663  Sterimol/B2: 3.34053  Sterimol/B3: 3.67404
  Sterimol/B4: 6.0961  Sterimol/L: 23.1259 
 
 Surface and Volume Properties
  Accessible surface: 679.755  Positive charged surface: 481.29  Negative charged surface: 198.466  Volume: 356.5
  Hydrophobic surface: 489.857  Hydrophilic surface: 189.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs00895370
CHEMDIV-ZINC02940776