MMsINC Database Search


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MMsINC code: MMs00902537

Type: Neutral
Formula: C₂₀H₂₁N₃O₂S

SMILES:

s1c2CCCCc2c2c1N=C(N(CC(=O)Nc1cc(ccc1)C)C2=O)C

InChI:

InChI=1/C20H21N3O2S/c1-12-6-5-7-14(10-12)22-17(24)11-23-13(2)21-19-18(20(23)25)15-8-3-4-9-16(15)26-19/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5385 kcal/mol

Physical Properties
Molecular Weight: 367.473 g/mol	logS: -5.61699	SlogP: 4.07966	Reactive groups: 0

Topological Properties
Globularity: 0.0505672	Sterimol/B1: 3.7832	Sterimol/B2: 3.89351	Sterimol/B3: 4.01456
Sterimol/B4: 6.63636	Sterimol/L: 18.2421

Surface and Volume Properties
Accessible surface: 617.447	Positive charged surface: 392.137	Negative charged surface: 225.31	Volume: 345.5
Hydrophobic surface: 538.071	Hydrophilic surface: 79.376

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.