MMsINC Database Search


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MMsINC code: MMs01510599

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₄S₂

SMILES:

Clc1cc(NS(=O)(=O)c2ccc(S(=O)(=O)N(CC)CC)cc2)c(cc1)C

InChI:

InChI=1/C17H21ClN2O4S2/c1-4-20(5-2)26(23,24)16-10-8-15(9-11-16)25(21,22)19-17-12-14(18)7-6-13(17)3/h6-12,19H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0725 kcal/mol

Physical Properties
Molecular Weight: 416.95 g/mol	logS: -4.50946	SlogP: 3.47972	Reactive groups: 0

Topological Properties
Globularity: 0.124299	Sterimol/B1: 3.96565	Sterimol/B2: 4.02482	Sterimol/B3: 5.19739
Sterimol/B4: 5.994	Sterimol/L: 15.1129

Surface and Volume Properties
Accessible surface: 608.741	Positive charged surface: 298.452	Negative charged surface: 310.288	Volume: 355.375
Hydrophobic surface: 444.449	Hydrophilic surface: 164.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.