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CHEMDIV-ZINC06809599

MMsINC code: MMs01037239

Type: Ionized
Formula: C₁₉H₃₂ClN₃O₂S+2

SMILES:

Clc1ccc(S(=O)(=O)NC2CCCCC2[NH+]2CC[NH+](CC2)CCC)cc1

InChI:

InChI=1/C19H30ClN3O2S/c1-2-11-22-12-14-23(15-13-22)19-6-4-3-5-18(19)21-26(24,25)17-9-7-16(20)8-10-17/h7-10,18-19,21H,2-6,11-15H2,1H3/p+2/t18-,19+/m0/s1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4648 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.003 g/mol	logS: -3.33789	SlogP: 0.1229	Reactive groups: 0

Topological Properties
Globularity: 0.121331	Sterimol/B1: 3.47884	Sterimol/B2: 3.72782	Sterimol/B3: 3.96065
Sterimol/B4: 7.60761	Sterimol/L: 15.7555

Surface and Volume Properties
Accessible surface: 611.2	Positive charged surface: 412.769	Negative charged surface: 198.431	Volume: 387.375
Hydrophobic surface: 501.39	Hydrophilic surface: 109.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs01037238
CHEMDIV-ZINC06809599