MMsINC Database Search


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MMsINC code: MMs02711176

Type: Neutral
Formula: C₂₁H₂₂N₂O₃S

SMILES:

s1c2c(N(CC(NC2=O)C)Cc2cc(OC)ccc2)c2cc(OC)ccc12

InChI:

InChI=1/C21H22N2O3S/c1-13-11-23(12-14-5-4-6-15(9-14)25-2)19-17-10-16(26-3)7-8-18(17)27-20(19)21(24)22-13/h4-10,13H,11-12H2,1-3H3,(H,22,24)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=212.782 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -5.45648	SlogP: 4.3234	Reactive groups: 0

Topological Properties
Globularity: 0.0989711	Sterimol/B1: 3.40804	Sterimol/B2: 3.51489	Sterimol/B3: 4.35538
Sterimol/B4: 7.40869	Sterimol/L: 13.8075

Surface and Volume Properties
Accessible surface: 546.141	Positive charged surface: 371.277	Negative charged surface: 171.99	Volume: 348.875
Hydrophobic surface: 440.742	Hydrophilic surface: 105.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.