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ENAMINE-ZINC03350797

 MMsINC code: MMs01389457
Type: Neutral
Formula: C21H27N4O3S2+
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)C[NH+]1CCN(S(=O)(=O)c2cc(C)c(cc2)C)C
C1
InChI:   InChI=1/C21H26N4O3S2/c1-13-5-6-17(11-14(13)2)30(27,28)25-9-7-24(8-10-25)12-18-22-20(26)19-15(3)16(4)29-21(19)23-18/h5-6,11H,7-10,12H2,1-4H3,(H,22,23,26)/p+1

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Potential Energy
Epot(MMFF94)=66.8722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.604 g/mol  logS: -5.3084  SlogP: 1.34458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787648  Sterimol/B1: 2.12611  Sterimol/B2: 3.38749  Sterimol/B3: 5.14193
  Sterimol/B4: 8.25312  Sterimol/L: 17.8776 
 
 Surface and Volume Properties
  Accessible surface: 693.081  Positive charged surface: 430.706  Negative charged surface: 262.375  Volume: 411.75
  Hydrophobic surface: 539.683  Hydrophilic surface: 153.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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


MMs01389458
ENAMINE-ZINC03350797