MMsINC Database Search


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MMsINC code: MMs02615047

Type: Neutral
Formula: C₂₁H₂₁N₃O₂S

SMILES:

S(CC1=Cc2c3N(CCCc3ccc2)C1=O)CC(=O)NCc1ccncc1

InChI:

InChI=1/C21H21N3O2S/c25-19(23-12-15-6-8-22-9-7-15)14-27-13-18-11-17-4-1-3-16-5-2-10-24(20(16)17)21(18)26/h1,3-4,6-9,11H,2,5,10,12-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3539 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -4.17864	SlogP: 3.07377	Reactive groups: 0

Topological Properties
Globularity: 0.0268859	Sterimol/B1: 2.62119	Sterimol/B2: 3.03788	Sterimol/B3: 4.11998
Sterimol/B4: 7.2614	Sterimol/L: 20.5313

Surface and Volume Properties
Accessible surface: 660.947	Positive charged surface: 458.542	Negative charged surface: 202.405	Volume: 360
Hydrophobic surface: 530.727	Hydrophilic surface: 130.22

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.