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MMsINC code: MMs01581161

Type: Neutral
Formula: C₁₉H₂₀N₄O₂S

SMILES:

S1c2c(NC(=O)C1C)cc(cc2)C(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C19H20N4O2S/c1-13-18(24)21-15-12-14(5-6-16(15)26-13)19(25)23-10-8-22(9-11-23)17-4-2-3-7-20-17/h2-7,12-13H,8-11H2,1H3,(H,21,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.493 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.04827	SlogP: 2.4767	Reactive groups: 0

Topological Properties
Globularity: 0.0639115	Sterimol/B1: 3.28651	Sterimol/B2: 3.7416	Sterimol/B3: 4.38112
Sterimol/B4: 6.86821	Sterimol/L: 18.5617

Surface and Volume Properties
Accessible surface: 605.62	Positive charged surface: 400.513	Negative charged surface: 205.106	Volume: 338
Hydrophobic surface: 436.654	Hydrophilic surface: 168.966

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.