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MMsINC code: MMs01475662

Type: Tautomer
Formula: C₂₁H₂₃N₃O₃S

SMILES:

S(C(C(=O)Nc1ccc(cc1)C(=O)C)C)c1nc2c(n1CCOC)cccc2

InChI:

InChI=1/C21H23N3O3S/c1-14(25)16-8-10-17(11-9-16)22-20(26)15(2)28-21-23-18-6-4-5-7-19(18)24(21)12-13-27-3/h4-11,15H,12-13H2,1-3H3,(H,22,26)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3418 kcal/mol

Physical Properties
Molecular Weight: 397.499 g/mol	logS: -6.10028	SlogP: 4.271	Reactive groups: 0

Topological Properties
Globularity: 0.029625	Sterimol/B1: 2.04625	Sterimol/B2: 4.346	Sterimol/B3: 4.92782
Sterimol/B4: 8.33546	Sterimol/L: 19.9216

Surface and Volume Properties
Accessible surface: 700.931	Positive charged surface: 439.016	Negative charged surface: 261.916	Volume: 380.5
Hydrophobic surface: 559.374	Hydrophilic surface: 141.557

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01475661
ENAMINE-ZINC03499037