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PUBCHEM-ZINC00690170

 MMsINC code: MMs02728376
Type: Neutral
Formula: C22H29N5O3S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)c1ccc(cc1)C)C1CC1)CC(=O)NCCN(C)C
InChI:   InChI=1/C22H29N5O3S/c1-15-4-6-16(7-5-15)21(30)27(18-8-9-18)13-20(29)25-22-24-17(14-31-22)12-19(28)23-10-11-26(2)3/h4-7,14,18H,8-13H2,1-3H3,(H,23,28)(H,24,25,29)

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Potential Energy
Epot(MMFF94)=193.57 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.572 g/mol  logS: -4.17753  SlogP: 1.91509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505828  Sterimol/B1: 1.969  Sterimol/B2: 3.17118  Sterimol/B3: 6.09377
  Sterimol/B4: 11.0159  Sterimol/L: 20.8282 
 
 Surface and Volume Properties
  Accessible surface: 783.91  Positive charged surface: 545.908  Negative charged surface: 238.002  Volume: 425.25
  Hydrophobic surface: 619.372  Hydrophilic surface: 164.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02728377
PUBCHEM-ZINC00690170