MMsINC Database Search


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MMsINC code: MMs02931999

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CSCCNC(=O)CN(S(=O)(=O)C)c1ccc(cc1)CC

InChI:

InChI=1/C20H25ClN2O3S2/c1-3-16-6-10-19(11-7-16)23(28(2,25)26)14-20(24)22-12-13-27-15-17-4-8-18(21)9-5-17/h4-11H,3,12-15H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7864 kcal/mol

Physical Properties
Molecular Weight: 441.016 g/mol	logS: -5.95422	SlogP: 3.98437	Reactive groups: 0

Topological Properties
Globularity: 0.029622	Sterimol/B1: 2.40232	Sterimol/B2: 2.95956	Sterimol/B3: 4.18739
Sterimol/B4: 10.0697	Sterimol/L: 21.3891

Surface and Volume Properties
Accessible surface: 742.644	Positive charged surface: 410.248	Negative charged surface: 332.396	Volume: 402.25
Hydrophobic surface: 591.221	Hydrophilic surface: 151.423

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.