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CHEMDIV-ZINC06746131

 MMsINC code: MMs01009156
Type: Neutral
Formula: C20H29N5O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1ccc(N(CC)CC)cc1C)c1nc[nH]c1
InChI:   InChI=1/C20H29N5O3S/c1-4-24(5-2)17-6-7-18(15(3)12-17)23-20(26)16-8-10-25(11-9-16)29(27,28)19-13-21-14-22-19/h6-7,12-14,16H,4-5,8-11H2,1-3H3,(H,21,22)(H,23,26)

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Potential Energy
Epot(MMFF94)=100.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.55 g/mol  logS: -3.26151  SlogP: 2.60372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331342  Sterimol/B1: 2.44206  Sterimol/B2: 2.57662  Sterimol/B3: 5.0719
  Sterimol/B4: 6.83511  Sterimol/L: 20.5969 
 
 Surface and Volume Properties
  Accessible surface: 702.361  Positive charged surface: 488.02  Negative charged surface: 214.341  Volume: 397.5
  Hydrophobic surface: 493.575  Hydrophilic surface: 208.786
 
 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: no related molecules available.