MMsINC Database Search


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MMsINC code: MMs00396894

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)Cc2cc([N+](=O)[O-])ccc2)ccc1

InChI:

InChI=1/C20H17ClN2O4S/c1-15-8-10-20(11-9-15)28(26,27)22(18-6-3-5-17(21)13-18)14-16-4-2-7-19(12-16)23(24)25/h2-13H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0273 kcal/mol

Physical Properties
Molecular Weight: 416.885 g/mol	logS: -6.88864	SlogP: 5.21852	Reactive groups: 0

Topological Properties
Globularity: 0.100187	Sterimol/B1: 3.15734	Sterimol/B2: 4.62301	Sterimol/B3: 4.97893
Sterimol/B4: 7.94144	Sterimol/L: 16.1316

Surface and Volume Properties
Accessible surface: 629.233	Positive charged surface: 271.499	Negative charged surface: 357.734	Volume: 361.875
Hydrophobic surface: 504.182	Hydrophilic surface: 125.051

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.