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ENAMINE-ZINC03533388

 MMsINC code: MMs01494940
Type: Neutral
Formula: C21H23N6O3S+
SMILES:   s1ccnc1NC(=O)CN1C(=O)c2n(c[nH+]c2N(Cc2ccccc2)C1=O)CC(C)C
InChI:   InChI=1/C21H22N6O3S/c1-14(2)10-25-13-23-18-17(25)19(29)27(12-16(28)24-20-22-8-9-31-20)21(30)26(18)11-15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3,(H,22,24,28)/p+1

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Potential Energy
Epot(MMFF94)=10.5649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.52 g/mol  logS: -4.63039  SlogP: 3.1686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12097  Sterimol/B1: 3.17092  Sterimol/B2: 3.30308  Sterimol/B3: 5.13954
  Sterimol/B4: 10.1932  Sterimol/L: 17.0253 
 
 Surface and Volume Properties
  Accessible surface: 695.622  Positive charged surface: 452.284  Negative charged surface: 243.337  Volume: 405.125
  Hydrophobic surface: 498.003  Hydrophilic surface: 197.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 3
  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


MMs01494941
ENAMINE-ZINC03533388