MMsINC Database Search


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MMsINC code: MMs01425864

Type: Neutral
Formula: C₁₉H₁₈ClN₅O₂S

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)NC(=O)NC)n1Cc1ccccc1

InChI:

InChI=1/C19H18ClN5O2S/c1-21-18(27)22-16(26)12-28-19-24-23-17(14-7-9-15(20)10-8-14)25(19)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H2,21,22,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.007 kcal/mol

Physical Properties
Molecular Weight: 415.905 g/mol	logS: -7.08948	SlogP: 3.4609	Reactive groups: 0

Topological Properties
Globularity: 0.0443419	Sterimol/B1: 3.52238	Sterimol/B2: 3.66869	Sterimol/B3: 4.296
Sterimol/B4: 6.22653	Sterimol/L: 21.1173

Surface and Volume Properties
Accessible surface: 667.679	Positive charged surface: 370.737	Negative charged surface: 296.942	Volume: 367.625
Hydrophobic surface: 483.831	Hydrophilic surface: 183.848

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.