MMsINC Database Search


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MMsINC code: MMs02083997

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc3N(CCCc3cc2)C(=O)C)cc1

InChI:

InChI=1/C17H17ClN2O3S/c1-12(21)20-10-2-3-13-4-7-15(11-17(13)20)19-24(22,23)16-8-5-14(18)6-9-16/h4-9,11,19H,2-3,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7571 kcal/mol

Physical Properties
Molecular Weight: 364.853 g/mol	logS: -4.27011	SlogP: 3.43987	Reactive groups: 0

Topological Properties
Globularity: 0.232226	Sterimol/B1: 2.4656	Sterimol/B2: 3.79689	Sterimol/B3: 6.29046
Sterimol/B4: 7.84037	Sterimol/L: 12.3597

Surface and Volume Properties
Accessible surface: 562.341	Positive charged surface: 294.35	Negative charged surface: 267.991	Volume: 314.625
Hydrophobic surface: 451.322	Hydrophilic surface: 111.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.