MMsINC Database Search


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MMsINC code: MMs02654712

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

s1ccnc1NC(=O)CN(C(=O)c1ccccc1OC)C(C)C

InChI:

InChI=1/C16H19N3O3S/c1-11(2)19(10-14(20)18-16-17-8-9-23-16)15(21)12-6-4-5-7-13(12)22-3/h4-9,11H,10H2,1-3H3,(H,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=267.693 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -3.59762	SlogP: 2.641	Reactive groups: 0

Topological Properties
Globularity: 0.193313	Sterimol/B1: 2.18702	Sterimol/B2: 3.68474	Sterimol/B3: 4.55376
Sterimol/B4: 8.55711	Sterimol/L: 14.5611

Surface and Volume Properties
Accessible surface: 557.3	Positive charged surface: 372.658	Negative charged surface: 184.641	Volume: 303.125
Hydrophobic surface: 431.082	Hydrophilic surface: 126.218

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.