MMsINC Database Search


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MMsINC code: MMs01970538

Type: Neutral
Formula: C₁₉H₁₈ClN₃O₃S

SMILES:

Clc1cc(NC(=O)CN2c3c(sc4CCCCc34)C(=O)N(C)C2=O)ccc1

InChI:

InChI=1/C19H18ClN3O3S/c1-22-18(25)17-16(13-7-2-3-8-14(13)27-17)23(19(22)26)10-15(24)21-12-6-4-5-11(20)9-12/h4-6,9H,2-3,7-8,10H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3266 kcal/mol

Physical Properties
Molecular Weight: 403.89 g/mol	logS: -5.35212	SlogP: 3.93094	Reactive groups: 0

Topological Properties
Globularity: 0.140206	Sterimol/B1: 2.06202	Sterimol/B2: 3.7965	Sterimol/B3: 4.11892
Sterimol/B4: 10.6977	Sterimol/L: 15.6222

Surface and Volume Properties
Accessible surface: 600.046	Positive charged surface: 341.731	Negative charged surface: 258.315	Volume: 346.375
Hydrophobic surface: 494.333	Hydrophilic surface: 105.713

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.