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CHEMDIV-ZINC02959054

 MMsINC code: MMs00898423
Type: Neutral
Formula: C21H30N4O3S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)C(=O)NCCCN1CCC(CC1)C)CS(=O)(=O)C2
InChI:   InChI=1/C21H30N4O3S2/c1-15-7-11-25(12-8-15)10-2-9-22-20(26)16-3-5-17(6-4-16)23-21-24-18-13-30(27,28)14-19(18)29-21/h3-6,15,18-19H,2,7-14H2,1H3,(H,22,26)(H,23,24)/t18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=70.6567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.628 g/mol  logS: -4.65359  SlogP: 2.2187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291023  Sterimol/B1: 2.16784  Sterimol/B2: 3.98746  Sterimol/B3: 4.26628
  Sterimol/B4: 6.36557  Sterimol/L: 24.6699 
 
 Surface and Volume Properties
  Accessible surface: 752.229  Positive charged surface: 506.548  Negative charged surface: 245.681  Volume: 413
  Hydrophobic surface: 543.222  Hydrophilic surface: 209.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00898424
CHEMDIV-ZINC02959054