MMsINC Database Search


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MMsINC code: MMs00874726

Type: Neutral
Formula: C₂₁H₂₃N₃O₂S

SMILES:

s1c(nnc1NC(=O)C(CC)c1ccccc1)COc1cc(ccc1C)C

InChI:

InChI=1/C21H23N3O2S/c1-4-17(16-8-6-5-7-9-16)20(25)22-21-24-23-19(27-21)13-26-18-12-14(2)10-11-15(18)3/h5-12,17H,4,13H2,1-3H3,(H,22,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7146 kcal/mol

Physical Properties
Molecular Weight: 381.5 g/mol	logS: -6.35603	SlogP: 5.13264	Reactive groups: 0

Topological Properties
Globularity: 0.0547796	Sterimol/B1: 2.4565	Sterimol/B2: 2.60594	Sterimol/B3: 6.65116
Sterimol/B4: 6.75691	Sterimol/L: 19.8414

Surface and Volume Properties
Accessible surface: 694.138	Positive charged surface: 401.75	Negative charged surface: 292.389	Volume: 373.125
Hydrophobic surface: 582.028	Hydrophilic surface: 112.11

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.