MMsINC Database Search


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MMsINC code: MMs02598462

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

s1c2N=CN(C(C(=O)Nc3cc(ccc3C)C)C)C(=O)c2cc1-c1ccccc1

InChI:

InChI=1/C23H21N3O2S/c1-14-9-10-15(2)19(11-14)25-21(27)16(3)26-13-24-22-18(23(26)28)12-20(29-22)17-7-5-4-6-8-17/h4-13,16H,1-3H3,(H,25,27)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3714 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -7.29996	SlogP: 5.17474	Reactive groups: 0

Topological Properties
Globularity: 0.0458298	Sterimol/B1: 2.12647	Sterimol/B2: 4.18564	Sterimol/B3: 4.24021
Sterimol/B4: 9.14469	Sterimol/L: 20.3651

Surface and Volume Properties
Accessible surface: 672.38	Positive charged surface: 358.045	Negative charged surface: 314.335	Volume: 383.625
Hydrophobic surface: 567.909	Hydrophilic surface: 104.471

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.