MMsINC Database Search


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MMsINC code: MMs00224382

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc2c(cc1C)cc1OCOc1c2

InChI:

InChI=1/C21H21N3O3S/c1-13-8-14-9-18-19(27-12-26-18)10-17(14)23-21(13)28-11-20(25)22-15-4-6-16(7-5-15)24(2)3/h4-10H,11-12H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.748 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -5.34549	SlogP: 4.06872	Reactive groups: 0

Topological Properties
Globularity: 0.0115427	Sterimol/B1: 1.99629	Sterimol/B2: 2.63503	Sterimol/B3: 3.50291
Sterimol/B4: 8.96832	Sterimol/L: 20.7237

Surface and Volume Properties
Accessible surface: 670.906	Positive charged surface: 461.527	Negative charged surface: 204.061	Volume: 367.75
Hydrophobic surface: 530.754	Hydrophilic surface: 140.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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.