MMsINC Database Search


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MMsINC code: MMs01683018

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃S

SMILES:

Clc1cc(ccc1)CNC(=O)CN(S(=O)(=O)c1cc2c(cc1)cccc2)C

InChI:

InChI=1/C20H19ClN2O3S/c1-23(14-20(24)22-13-15-5-4-8-18(21)11-15)27(25,26)19-10-9-16-6-2-3-7-17(16)12-19/h2-12H,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0048 kcal/mol

Physical Properties
Molecular Weight: 402.902 g/mol	logS: -5.85108	SlogP: 3.6965	Reactive groups: 0

Topological Properties
Globularity: 0.0438117	Sterimol/B1: 2.22235	Sterimol/B2: 3.26328	Sterimol/B3: 4.64112
Sterimol/B4: 8.06788	Sterimol/L: 19.4442

Surface and Volume Properties
Accessible surface: 661.002	Positive charged surface: 337.683	Negative charged surface: 312.362	Volume: 361.625
Hydrophobic surface: 562.611	Hydrophilic surface: 98.391

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.