MMsINC Database Search


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MMsINC code: MMs00205306

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S=C(Nc1ccccc1)N(CC1=Cc2c(NC1=O)cc(OC)cc2)CCO

InChI:

InChI=1/C20H21N3O3S/c1-26-17-8-7-14-11-15(19(25)22-18(14)12-17)13-23(9-10-24)20(27)21-16-5-3-2-4-6-16/h2-8,11-12,24H,9-10,13H2,1H3,(H,21,27)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.094 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -5.25786	SlogP: 2.722	Reactive groups: 0

Topological Properties
Globularity: 0.0788036	Sterimol/B1: 3.53406	Sterimol/B2: 4.21158	Sterimol/B3: 4.37782
Sterimol/B4: 7.50703	Sterimol/L: 16.5988

Surface and Volume Properties
Accessible surface: 624.836	Positive charged surface: 421.052	Negative charged surface: 203.785	Volume: 356.875
Hydrophobic surface: 476.67	Hydrophilic surface: 148.166

Pharmacophoric Properties
Hydrogen bond donors: 3	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.