MMsINC Database Search


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MMsINC code: MMs00516778

Type: Neutral
Formula: C₂₁H₂₇ClN₂O₂S

SMILES:

Clc1cccc(N2CCN(S(=O)(=O)c3ccc(cc3)C(C)(C)C)CC2)c1C

InChI:

InChI=1/C21H27ClN2O2S/c1-16-19(22)6-5-7-20(16)23-12-14-24(15-13-23)27(25,26)18-10-8-17(9-11-18)21(2,3)4/h5-11H,12-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.092 kcal/mol

Physical Properties
Molecular Weight: 406.978 g/mol	logS: -6.08337	SlogP: 4.45682	Reactive groups: 0

Topological Properties
Globularity: 0.0993355	Sterimol/B1: 3.56158	Sterimol/B2: 3.68548	Sterimol/B3: 5.62135
Sterimol/B4: 6.04232	Sterimol/L: 17.2207

Surface and Volume Properties
Accessible surface: 639.242	Positive charged surface: 371.329	Negative charged surface: 267.913	Volume: 385.75
Hydrophobic surface: 522.062	Hydrophilic surface: 117.18

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.